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DS_gzbvdicu231p_0
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2025-04-16T20:11:54
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2025-04-16T21:13:01
DS_gzbvdicu231p_0
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2025-04-16T16:08:27
DS_gzbvdicu231p_0
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2025-04-16T18:29:46
DS_gzbvdicu231p_0
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2025-04-16T16:03:23
DS_gzbvdicu231p_0
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2025-04-16T21:23:51
DS_gzbvdicu231p_0
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2025-04-16T17:03:28
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2025-04-16T18:26:36
DS_gzbvdicu231p_0
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2025-04-16T21:13:40
DS_gzbvdicu231p_0
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2025-04-16T16:50:16
DS_gzbvdicu231p_0
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2025-04-17T18:16:17
DS_gzbvdicu231p_0
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2025-04-16T19:57:19
DS_gzbvdicu231p_0
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VASP
DFT-PBE
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2025-04-16T17:24:20
DS_gzbvdicu231p_0
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VASP
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2025-04-16T17:56:02
DS_gzbvdicu231p_0
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2025-04-16T16:07:38
DS_gzbvdicu231p_0
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2025-04-16T18:22:38
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2025-04-16T20:17:40
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2025-04-16T20:25:42
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2025-04-17T17:56:16
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2025-04-16T15:45:48
DS_gzbvdicu231p_0
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2025-04-16T17:45:01
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2025-04-16T18:22:24
DS_gzbvdicu231p_0
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2025-04-16T15:18:43
DS_gzbvdicu231p_0
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2025-04-16T18:49:01
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2025-04-16T16:08:09
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2025-04-16T21:43:25
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2025-04-16T20:50:01
DS_gzbvdicu231p_0
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2025-04-16T19:02:01
DS_gzbvdicu231p_0
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2025-04-16T18:45:49
DS_gzbvdicu231p_0
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2025-04-16T17:35:49
DS_gzbvdicu231p_0
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DS_gzbvdicu231p_0
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2025-04-16T20:40:07
DS_gzbvdicu231p_0
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2025-04-16T16:41:55
DS_gzbvdicu231p_0
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2025-04-16T17:19:41
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2025-04-16T15:43:51
DS_gzbvdicu231p_0
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2025-04-17T18:26:41
DS_gzbvdicu231p_0
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2025-04-16T16:41:55
DS_gzbvdicu231p_0
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2025-04-17T17:45:49
DS_gzbvdicu231p_0
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2025-04-16T18:31:03
DS_gzbvdicu231p_0
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2025-04-16T16:05:31
DS_gzbvdicu231p_0
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2025-04-16T18:16:41
DS_gzbvdicu231p_0
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2025-04-16T17:56:50
DS_gzbvdicu231p_0
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2025-04-16T16:25:16
DS_gzbvdicu231p_0
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2025-04-16T21:29:37
DS_gzbvdicu231p_0
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2025-04-16T17:13:46
DS_gzbvdicu231p_0
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2025-04-16T17:28:31
DS_gzbvdicu231p_0
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2025-04-16T18:42:23
DS_gzbvdicu231p_0
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2025-04-16T16:30:02
DS_gzbvdicu231p_0
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2025-04-16T16:29:37
DS_gzbvdicu231p_0
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2025-04-16T19:49:36
DS_gzbvdicu231p_0
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2025-04-16T18:54:58
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2025-04-16T16:07:30
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2025-04-16T21:51:00
DS_gzbvdicu231p_0
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2025-04-16T20:53:37
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2025-04-16T17:42:15
DS_gzbvdicu231p_0
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2025-04-16T17:45:01
DS_gzbvdicu231p_0
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2025-04-16T17:11:08
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2025-04-16T21:38:17
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2025-04-16T16:33:13
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2025-04-16T18:55:10
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2025-04-16T17:20:25
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2025-04-16T18:01:59
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2025-04-17T18:26:41
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2025-04-16T18:21:55
DS_gzbvdicu231p_0
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2025-04-16T16:28:45
DS_gzbvdicu231p_0
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2025-04-16T21:43:25
DS_gzbvdicu231p_0
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2025-04-16T20:14:25
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2025-04-16T19:07:32
DS_gzbvdicu231p_0
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2025-04-16T21:17:22
DS_gzbvdicu231p_0
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2025-04-16T18:46:38
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2025-04-16T16:29:51
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2025-04-16T17:38:31
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2025-04-17T18:26:41
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2025-04-16T17:08:25
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2025-04-16T20:26:39
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2025-04-16T18:49:01
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2025-04-16T20:19:02
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2025-04-16T20:44:25
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